Document Detail

Ab initio molecular dynamics.
MedLine Citation:
PMID:  23034744     Owner:  NLM     Status:  In-Data-Review    
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The biochemical applications have not been discussed in depth.
Kari Laasonen
Related Documents :
24808214 - Finite-horizon control-constrained nonlinear optimal control using single network adapt...
23568504 - Multipath exploitation in through-wall radar imaging via point spread functions.
22294884 - Concurrent initialization for bearing-only slam.
15648874 - On convergence of the horn and schunck optical-flow estimation method.
21405924 - Near- and far-field scattering from arbitrary three-dimensional aggregates of coated sp...
18634124 - Measurement of sugars using the laser spray technique with a gold capillary.
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Methods in molecular biology (Clifton, N.J.)     Volume:  924     ISSN:  1940-6029     ISO Abbreviation:  Methods Mol. Biol.     Publication Date:  2013  
Date Detail:
Created Date:  2012-10-04     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9214969     Medline TA:  Methods Mol Biol     Country:  United States    
Other Details:
Languages:  eng     Pagination:  29-42     Citation Subset:  IM    
Department of Chemistry, Aalto University, Espoo, Finland.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Ab initio, density functional theory, and semi-empirical calculations.
Next Document:  Introduction to QM/MM Simulations.